#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2013736 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o215 _journal_page_last o216 _publ_section_title ; N,N'-Bis(2-pyridyl)-1,2-diaminobenzene ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_cif_authors_sg_Hall -P2yn loop_ _publ_author_name 'Maria Gdaniec' 'Igor Bensemann' 'Tadeusz Po\/lo\'nski' _chemical_formula_moiety 'C16 H14 N4' _chemical_formula_sum 'C16 H14 N4' _chemical_formula_iupac 'C16 H14 N4' _chemical_formula_weight 262.31 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.1835(6) _cell_length_b 7.8999(6) _cell_length_c 18.2023(13) _cell_angle_alpha 90.00 _cell_angle_beta 98.598(6) _cell_angle_gamma 90.00 _cell_volume 1305.71(16) _cell_formula_units_Z 4 _cell_measurement_temperature 110(2) _exptl_crystal_density_diffrn 1.334 _diffrn_ambient_temperature 110(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 0.06342(13) 0.69506(15) 0.30881(6) 0.0239(3) Uani d . 1 . . N C2 0.10734(15) 0.77340(17) 0.25114(7) 0.0211(3) Uani d . 1 . . C C3 0.25440(17) 0.82451(19) 0.25111(9) 0.0284(3) Uani d . 1 . . C H3A 0.2826 0.8810 0.2088 0.029(4) Uiso d R 1 . . H C4 0.35691(16) 0.79234(19) 0.31243(9) 0.0299(3) Uani d . 1 . . C H4A 0.4574 0.8273 0.3137 0.033(4) Uiso d R 1 . . H C5 0.31310(16) 0.70857(19) 0.37287(8) 0.0288(3) Uani d . 1 . . C H5A 0.3824 0.6821 0.4162 0.036(5) Uiso d R 1 . . H C6 0.16702(17) 0.66474(19) 0.36800(8) 0.0278(3) Uani d . 1 . . C H6A 0.1364 0.6087 0.4099 0.033(4) Uiso d R 1 . . H N7 0.00640(13) 0.80816(15) 0.18831(6) 0.0237(3) Uani d . 1 . . N H7 0.0430(18) 0.874(2) 0.1560(9) 0.026(4) Uiso d . 1 . . H C8 -0.14579(15) 0.77847(16) 0.17315(7) 0.0207(3) Uani d . 1 . . C C9 -0.22453(15) 0.85996(17) 0.11013(7) 0.0211(3) Uani d . 1 . . C C10 -0.37580(15) 0.83763(17) 0.09312(8) 0.0242(3) Uani d . 1 . . C H10A -0.4284 0.8914 0.0499 0.028(4) Uiso d R 1 . . H C11 -0.45232(16) 0.73926(18) 0.13750(8) 0.0263(3) Uani d . 1 . . C H11A -0.5575 0.7288 0.1265 0.030(4) Uiso d R 1 . . H C12 -0.37415(16) 0.65587(18) 0.19818(8) 0.0270(3) Uani d . 1 . . C H12A -0.4260 0.5857 0.2286 0.029(4) Uiso d R 1 . . H C13 -0.22250(16) 0.67226(18) 0.21539(8) 0.0249(3) Uani d . 1 . . C H13A -0.1700 0.6107 0.2565 0.029(4) Uiso d R 1 . . H N14 -0.14696(13) 0.96227(15) 0.06474(6) 0.0235(3) Uani d . 1 . . N H14 -0.069(2) 0.919(2) 0.0446(10) 0.041(5) Uiso d . 1 . . H C15 -0.18829(14) 1.12400(17) 0.04170(7) 0.0196(3) Uani d . 1 . . C N16 -0.11729(12) 1.18788(14) -0.01178(6) 0.0212(3) Uani d . 1 . . N C17 -0.14821(16) 1.34886(18) -0.03364(8) 0.0251(3) Uani d . 1 . . C H17A -0.0969 1.3958 -0.0711 0.029(4) Uiso d R 1 . . H C18 -0.24899(17) 1.45022(18) -0.00539(8) 0.0292(3) Uani d . 1 . . C H18A -0.2680 1.5639 -0.0228 0.032(4) Uiso d R 1 . . H C19 -0.32205(17) 1.38154(19) 0.04925(8) 0.0285(3) Uani d . 1 . . C H19A -0.3934 1.4480 0.0700 0.033(4) Uiso d R 1 . . H C20 -0.29234(15) 1.21857(18) 0.07360(8) 0.0238(3) Uani d . 1 . . C H20A -0.3416 1.1706 0.1116 0.030(4) Uiso d R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.0241(6) 0.0269(6) 0.0211(6) 0.0017(5) 0.0050(5) 0.0007(5) C2 0.0215(7) 0.0205(6) 0.0222(6) 0.0030(5) 0.0057(5) -0.0012(5) C3 0.0248(7) 0.0313(8) 0.0301(7) -0.0001(6) 0.0079(6) 0.0060(6) C4 0.0217(7) 0.0322(8) 0.0357(8) 0.0010(6) 0.0043(6) -0.0025(6) C5 0.0267(8) 0.0334(8) 0.0249(7) 0.0078(6) -0.0002(6) -0.0023(6) C6 0.0318(8) 0.0302(8) 0.0218(7) 0.0039(6) 0.0057(6) 0.0016(6) N7 0.0211(6) 0.0291(6) 0.0220(6) -0.0003(5) 0.0064(5) 0.0061(5) C8 0.0219(7) 0.0204(6) 0.0204(6) 0.0006(5) 0.0053(5) -0.0025(5) C9 0.0238(7) 0.0196(6) 0.0215(7) 0.0035(5) 0.0084(5) -0.0003(5) C10 0.0237(7) 0.0240(7) 0.0251(7) 0.0049(5) 0.0043(5) -0.0015(5) C11 0.0212(7) 0.0252(7) 0.0330(8) -0.0017(5) 0.0056(6) -0.0037(6) C12 0.0283(8) 0.0254(7) 0.0290(7) -0.0053(6) 0.0104(6) -0.0006(6) C13 0.0276(7) 0.0250(7) 0.0225(7) -0.0012(6) 0.0052(6) 0.0007(5) N14 0.0227(6) 0.0243(6) 0.0257(6) 0.0071(5) 0.0111(5) 0.0057(5) C15 0.0176(6) 0.0225(7) 0.0182(6) 0.0001(5) 0.0011(5) 0.0001(5) N16 0.0193(6) 0.0233(6) 0.0215(6) 0.0012(4) 0.0043(4) 0.0019(4) C17 0.0256(7) 0.0243(7) 0.0256(7) -0.0004(5) 0.0045(6) 0.0045(5) C18 0.0333(8) 0.0196(7) 0.0353(8) 0.0044(6) 0.0069(6) 0.0028(6) C19 0.0304(8) 0.0250(7) 0.0315(8) 0.0064(6) 0.0092(6) -0.0025(6) C20 0.0233(7) 0.0266(7) 0.0225(7) 0.0024(5) 0.0070(5) -0.0008(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag N1 C2 . 1.3320(18) y N1 C6 . 1.3480(19) y C2 N7 . 1.3877(18) y C2 C3 . 1.410(2) ? C3 C4 . 1.372(2) ? C3 H3A . 0.96 ? C4 C5 . 1.394(2) ? C4 H4A . 0.96 ? C5 C6 . 1.375(2) ? C5 H5A . 0.96 ? C6 H6A . 0.96 ? N7 C8 . 1.4033(18) y N7 H7 . 0.889(17) ? C8 C13 . 1.3975(19) ? C8 C9 . 1.4160(19) ? C9 C10 . 1.3886(19) ? C9 N14 . 1.4211(17) y C10 C11 . 1.386(2) ? C10 H10A . 0.96 ? C11 C12 . 1.390(2) ? C11 H11A . 0.96 ? C12 C13 . 1.387(2) ? C12 H12A . 0.96 ? C13 H13A . 0.96 ? N14 C15 . 1.3802(17) y N14 H14 . 0.92(2) ? C15 N16 . 1.3479(17) y C15 C20 . 1.4051(19) ? N16 C17 . 1.3500(18) y C17 C18 . 1.380(2) ? C17 H17A . 0.96 ? C18 C19 . 1.390(2) ? C18 H18A . 0.96 ? C19 C20 . 1.376(2) ? C19 H19A . 0.9600 ? C20 H20A . 0.96 ? _cod_database_code 2013736